methyl 1-(aminomethyl)cyclopentane-1-carboxylate hydrochloride

• ChemBase ID: 43438
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CCC(C1)(CN)C(=O)OC.Cl
• Canonical SMILES: NCC1(CCCC1)C(=O)OC.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-7(10)8(6-9)4-2-3-5-8;/h2-6,9H2,1H3;1H
• InChIKey: WJWHVYVMIGZOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(aminomethyl)cyclopentane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(aminomethyl)cyclopentane-1-carboxylate hydrochloride
• Synonyms: Methyl 1-(aminomethyl)cyclopentanecarboxylate hydrochloride; methyl 1-(aminomethyl)cyclopentane-1-carboxylate hydrochloride

Database IDs

• CAS Number: 1171925-49-7
• MDL Number: MFCD10758087
• PubChem SID: 162048201
• PubChem CID: 43811189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2088637
• LogD (pH = 7.4): -1.1412351
• Log P: 0.75984323
• Molar Refractivity: 41.9472 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 175 - 176 °C; 175-176°C
• Hydrophobicity(logP): 1.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%